CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191772 (2534107)

Formula C₃₂H₄₉N₃O₂

MW 507.76

InChIKey GXUVGZOXEZCUMD-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 90

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 7

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.36

logP 7.1054

PSA 63.99

MR 152.259

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.21447

PM7_Total_Energy_ev -5742.43805

PM7_Electronic_Energy_ev -61470.14149

PM7_Dipole_Debye 4.77482

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.282

PM7_LUMO_Energy_ev -0.293

PM7_COSMO_Area_square_ang 525.43

PM7_COSMO_Volue_cubic_ang 671.79

PM7_Electron_Affinity_ev 0.293

PM7_Ionization_Energy_ev 9.282

PM7_Energy_Gap_ev 8.989

PM7_Global_Hardness_ev 4.4945

PM7_Global_Softness_ev 0.2224941595283124

PM7_Chemical_Potential_ev -4.7875

PM7_Electronigativity_ev 4.7875

PM7_Back_Donation_Energy_ev -1.123625

PM7_Electrophilicity_ev 2.549800450550673

OPENEYE_Name (4~{R})-4-[(1~{S},2~{R},13~{S},14~{S},17~{R},18~{R})-7-acetyl-2,9,9,18-tetramethyl-6,7-diazapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,18}]icosa-4(8),5,10-trien-17-yl]-~{N}-propyl-pentanamide

SMILES c1c2c(n(n1)C(=O)C)C(C3=CCC4C(C3(C2)C)CCC5(C4CCC5C(C)CCC(=O)NCCC)C)(C)C

Canonical_SMILES CCCNC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)Cc1cnn(c1C2(C)C)C(=O)C)C

InChI 1/C32H49N3O2/c1-8-17-33-28(37)14-9-20(2)24-11-12-25-23-10-13-27-30(4,5)29-22(19-34-35(29)21(3)36)18-32(27,7)26(23)15-16-31(24,25)6/h13,19-20,23-26H,8-12,14-18H2,1-7H3,(H,33,37)/f/h33H

InChI_3D 1S/C32H49N3O2/c1-8-17-33-28(37)14-9-20(2)24-11-12-25-23-10-13-27-30(4,5)29-22(19-34-35(29)21(3)36)18-32(27,7)26(23)15-16-31(24,25)6/h13,19-20,23-26H,8-12,14-18H2,1-7H3,(H,33,37)/t20-,23+,24-,25+,26+,31-,32-/m1/s1

AuxInfo 1/1/N:26,27,21,22,23,25,24,29,30,9,12,10,4,28,11,13,31,8,1,32,6,2,14,17,16,15,5,7,3,18,20,19,35,33,34,36,37/E:(4,5)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d2;;d4;;;s2;s4;;;s10;s11;s9;s11s14;s10s14;s12;s3s5;s5s8s15;s13s16s17;s6;s18;s18;s19;s20;;;s7;s26;s28;s29;s17s27s30;d1;s3s6s33;s7s31;d6;d7;s1;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s35;/rC:-7.84,-1.5052,0;-6.0928,-1.5052,0;-6.0928,-2.5163,0;-3.489,-3.0152,0;-4.3557,-2.5163,0;-6.9612,-4.7747,0;-3.9354,4.1436,0;-5.2249,-1.0027,0;-2.618,-2.5139,0;-.0013,-1.0102,0;-3.4961,.0034,0;;-2.6185,.5074,0;-2.6169,-1.5092,0;-3.4916,-1.0039,0;-1.7451,-1.0078,0;-.8741,.5117,0;-5.2249,-3.0139,0;-4.357,-1.5106,0;-1.7438,.0022,0;-7.8265,-5.2759,0;-4.1019,-4.3561,0;-5.8671,-3.7805,0;-5.2242,-2.0086,0;-.8765,-.4956,0;-5.5289,7.3779,0;-1.2373,2.4943,0;-3.2909,3.379,0;-4.8844,6.6133,0;-2.6464,2.6144,0;-4.24,5.8487,0;-2.002,1.8498,0;-7.84,-2.5163,0;-6.9636,-3.0247,0;-3.5955,5.0841,0;-6.0944,-5.2735,0;-4.9198,3.9678,0;-8.1936,-1.1516,0;-3.489,-3.5152,0;-5.5459,-.6193,0;-4.9022,-.6208,0;-2.1255,-2.4277,0;-2.4476,-2.984,0;.4987,-1.0109,0;-.002,-1.5102,0;-3.9883,-.0845,0;-3.6671,.4733,0;.1731,.4691,0;.4922,-.0882,0;-2.9393,.8909,0;-2.2968,.8901,0;-3.0501,-1.7589,0;-3.0591,-.753,0;-2.1777,-.7572,0;-.552,.8941,0;-7.5759,-5.7086,0;-8.0771,-4.8432,0;-8.2592,-5.5265,0;-3.7185,-4.0352,0;-4.4854,-4.6769,0;-3.7811,-4.7396,0;-5.4838,-4.1015,0;-6.2504,-3.4594,0;-6.1882,-4.1637,0;-4.9752,-2.4422,0;-5.4732,-1.575,0;-5.6578,-2.2576,0;-.6276,-.062,0;-1.1254,-.9293,0;-.4429,-.7445,0;-5.1466,7.7002,0;-5.9112,7.0557,0;-5.8512,7.7602,0;-.9151,2.112,0;-1.5596,2.8766,0;-.855,2.8165,0;-2.9086,3.7012,0;-3.6732,3.0568,0;-5.2668,6.2911,0;-4.5021,6.9355,0;-2.2641,2.9366,0;-3.0287,2.2921,0;-4.6223,5.5264,0;-3.8577,6.1709,0;-2.3843,1.5275,0;-3.1033,5.172,0;

Duplicates CHEMBL5191772

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191772.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191772.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191772.sdf

Formula	C₃₂H₄₉N₃O₂
MW	507.76
InChIKey	GXUVGZOXEZCUMD-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	90
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	7
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.36
logP	7.1054
PSA	63.99
MR	152.259
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.21447
PM7_Total_Energy_ev	-5742.43805
PM7_Electronic_Energy_ev	-61470.14149
PM7_Dipole_Debye	4.77482
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.282
PM7_LUMO_Energy_ev	-0.293
PM7_COSMO_Area_square_ang	525.43
PM7_COSMO_Volue_cubic_ang	671.79
PM7_Electron_Affinity_ev	0.293
PM7_Ionization_Energy_ev	9.282
PM7_Energy_Gap_ev	8.989
PM7_Global_Hardness_ev	4.4945
PM7_Global_Softness_ev	0.2224941595283124
PM7_Chemical_Potential_ev	-4.7875
PM7_Electronigativity_ev	4.7875
PM7_Back_Donation_Energy_ev	-1.123625
PM7_Electrophilicity_ev	2.549800450550673
OPENEYE_Name	(4~{R})-4-[(1~{S},2~{R},13~{S},14~{S},17~{R},18~{R})-7-acetyl-2,9,9,18-tetramethyl-6,7-diazapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,18}]icosa-4(8),5,10-trien-17-yl]-~{N}-propyl-pentanamide
SMILES	c1c2c(n(n1)C(=O)C)C(C3=CCC4C(C3(C2)C)CCC5(C4CCC5C(C)CCC(=O)NCCC)C)(C)C
Canonical_SMILES	CCCNC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)Cc1cnn(c1C2(C)C)C(=O)C)C
InChI	1/C32H49N3O2/c1-8-17-33-28(37)14-9-20(2)24-11-12-25-23-10-13-27-30(4,5)29-22(19-34-35(29)21(3)36)18-32(27,7)26(23)15-16-31(24,25)6/h13,19-20,23-26H,8-12,14-18H2,1-7H3,(H,33,37)/f/h33H
InChI_3D	1S/C32H49N3O2/c1-8-17-33-28(37)14-9-20(2)24-11-12-25-23-10-13-27-30(4,5)29-22(19-34-35(29)21(3)36)18-32(27,7)26(23)15-16-31(24,25)6/h13,19-20,23-26H,8-12,14-18H2,1-7H3,(H,33,37)/t20-,23+,24-,25+,26+,31-,32-/m1/s1
AuxInfo	1/1/N:26,27,21,22,23,25,24,29,30,9,12,10,4,28,11,13,31,8,1,32,6,2,14,17,16,15,5,7,3,18,20,19,35,33,34,36,37/E:(4,5)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d2;;d4;;;s2;s4;;;s10;s11;s9;s11s14;s10s14;s12;s3s5;s5s8s15;s13s16s17;s6;s18;s18;s19;s20;;;s7;s26;s28;s29;s17s27s30;d1;s3s6s33;s7s31;d6;d7;s1;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s35;/rC:-7.84,-1.5052,0;-6.0928,-1.5052,0;-6.0928,-2.5163,0;-3.489,-3.0152,0;-4.3557,-2.5163,0;-6.9612,-4.7747,0;-3.9354,4.1436,0;-5.2249,-1.0027,0;-2.618,-2.5139,0;-.0013,-1.0102,0;-3.4961,.0034,0;;-2.6185,.5074,0;-2.6169,-1.5092,0;-3.4916,-1.0039,0;-1.7451,-1.0078,0;-.8741,.5117,0;-5.2249,-3.0139,0;-4.357,-1.5106,0;-1.7438,.0022,0;-7.8265,-5.2759,0;-4.1019,-4.3561,0;-5.8671,-3.7805,0;-5.2242,-2.0086,0;-.8765,-.4956,0;-5.5289,7.3779,0;-1.2373,2.4943,0;-3.2909,3.379,0;-4.8844,6.6133,0;-2.6464,2.6144,0;-4.24,5.8487,0;-2.002,1.8498,0;-7.84,-2.5163,0;-6.9636,-3.0247,0;-3.5955,5.0841,0;-6.0944,-5.2735,0;-4.9198,3.9678,0;-8.1936,-1.1516,0;-3.489,-3.5152,0;-5.5459,-.6193,0;-4.9022,-.6208,0;-2.1255,-2.4277,0;-2.4476,-2.984,0;.4987,-1.0109,0;-.002,-1.5102,0;-3.9883,-.0845,0;-3.6671,.4733,0;.1731,.4691,0;.4922,-.0882,0;-2.9393,.8909,0;-2.2968,.8901,0;-3.0501,-1.7589,0;-3.0591,-.753,0;-2.1777,-.7572,0;-.552,.8941,0;-7.5759,-5.7086,0;-8.0771,-4.8432,0;-8.2592,-5.5265,0;-3.7185,-4.0352,0;-4.4854,-4.6769,0;-3.7811,-4.7396,0;-5.4838,-4.1015,0;-6.2504,-3.4594,0;-6.1882,-4.1637,0;-4.9752,-2.4422,0;-5.4732,-1.575,0;-5.6578,-2.2576,0;-.6276,-.062,0;-1.1254,-.9293,0;-.4429,-.7445,0;-5.1466,7.7002,0;-5.9112,7.0557,0;-5.8512,7.7602,0;-.9151,2.112,0;-1.5596,2.8766,0;-.855,2.8165,0;-2.9086,3.7012,0;-3.6732,3.0568,0;-5.2668,6.2911,0;-4.5021,6.9355,0;-2.2641,2.9366,0;-3.0287,2.2921,0;-4.6223,5.5264,0;-3.8577,6.1709,0;-2.3843,1.5275,0;-3.1033,5.172,0;
Duplicates	CHEMBL5191772
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191772.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191772.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191772.sdf